Journal of Molecular Liquids最新文献

{"title":"Novel anticancer agents, Pt complex with 1-pyrrolidineacetic acid ligand: Synthesis, biological activity, DNA interaction, molecular docking, and dynamic study","authors":"Diba Kadivar ,&nbsp;Mahboube Eslami Moghadam ,&nbsp;Morteza Rezaeisadat","doi":"10.1016/j.molliq.2025.127126","DOIUrl":"10.1016/j.molliq.2025.127126","url":null,"abstract":"<div><div>New aliphatic cyclic N-substituted glycine derivative, as asymmetric N, O donate bidentate ligand, and its new Pt complex, [Pt(NH₃)₂(pyrro-gly)]NO₃, where pyrro-gly is 1-Pyrrolidineacetic acid were synthesized and characterized. To investigate the hydrolytic properties, solubility, lipophilicity, and stability of both ligand and Pt complex were analyzed. The cytotoxic properties of both compounds were ascertained on normal and cancerous cell lines in comparison with carboplatin. An apoptosis assay was used to follow the mechanism of cell death in cancerous cells. Regarding isothermal titration, hypochromic absorption was seen during DNA-complex interaction. Fluorescence data illustrated that static quenching occurred. Also, binding constants in EtBr and Hoechst systems showed that groove binding accrues during DNA interaction. Based on circular dichroism studies, electrostatic approaches to DNA and then groove binding interaction were proved which are in agreement with viscosity data. In the docking study, the estimated free binding energy for the Pt complex system is more negative than the ligand system in DNA interaction. The molecular dynamics investigation revealed that the system attained equilibrium after a duration of 100 ns, as determined through the analysis of RMSD, RMSF, and Rg. The findings of the RMSF analysis demonstrated that the majority of residues experienced notable shifts from their starting positions. The computed binding free energy of the complex with DNA was found, which suggested a thermodynamically favorable interaction. The analysis of RDF at equilibrium revealed that Thymine and Guanine residues exhibited the most pronounced and least complex distributions, respectively.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127126"},"PeriodicalIF":5.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143402979","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficiency of magnetite decorated with carbon quantum dot nanocomposites for the adsorptive removal of methylene blue from wastewater: Kinetic and modeling studies","authors":"Sanae El Ghacham ,&nbsp;Youssef Aoulad El Hadj Ali ,&nbsp;Lamia Hejji ,&nbsp;Nouha El Mail ,&nbsp;Abdelmonaim Azzouz ,&nbsp;Anas Chraka ,&nbsp;Luis Pérez-Villarejo ,&nbsp;Pedro J. Sánchez-Soto ,&nbsp;Badredine Souhail ,&nbsp;Christian Sonne","doi":"10.1016/j.molliq.2025.127128","DOIUrl":"10.1016/j.molliq.2025.127128","url":null,"abstract":"<div><div>In this study, a green and straightforward hydrothermal approach was employed to synthesize magnetite decorated with carbon quantum dots (Fe₃O₄@CQDs) nanocomposites for the effective removal of excess methylene blue (MB) from contaminated water. The textural and chemical proprieties of the Fe₃O₄@CQDs nanocomposites were comprehensively characterized using various techniques, including FTIR, XRD, SEM, UV–visible, and nitrogen adsorption–desorption analysis. Batch experiments were conducted to optimize process parameters, such as contact time, initial concentration, adsorbent dosage, initial pH, and temperature. The maximum monolayer adsorption capacity was found to be 83.51 mg/g within 45 min. Isotherm and kinetic studies indicated that the adsorption process followed Langmuir and pseudo-second-order models. Detailed analysis revealed that the adsorption mechanism of MB onto Fe₃O₄@CQDs nanocomposites involves hydrogen bonding, electrostatic interactions, and chemical binding between the adsorbent and adsorbate. The reusability of Fe₃O₄@CQDs was assessed, showing no significant decline in adsorption capacity over four regeneration cycles. These findings highlight the remarkable potential of Fe₃O₄@CQDs nanocomposites as efficient adsorbents for dyes removal and provide valuable insights for developing advanced strategies to eliminate cationic dye pollutants from wastewater.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127128"},"PeriodicalIF":5.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421804","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, structural characterization and inhibition effects of new bicatenar surfactants based of phenolphtalein on the corrosion of carbon steel in 1 M HCl: Experimental and computational insights","authors":"Hicham Zgueni ,&nbsp;Mohammed El Mesky ,&nbsp;Rahime Eshaghi Malekshah ,&nbsp;Fatima Ennafaa ,&nbsp;Mohamed Znini ,&nbsp;El Houssine Mabrouk ,&nbsp;Driss Chebabe","doi":"10.1016/j.molliq.2025.127116","DOIUrl":"10.1016/j.molliq.2025.127116","url":null,"abstract":"<div><div>The objective of this work is the synthesis of new surfactants with polar head phenolphtalein and their inhibitive effect against carbon steel corrosion in acidic medium. Indeed, These compounds were synthesized by the action of the phénolphtalein on différents alkyl halides such as decyl bromide, undecyl bromide and dodecyl bromide. IR, ¹H NMR, ¹³C NMRand mass spectra have confirmed the structure of the obtained surfactants PHC10, PHC11 and PHC12. Electrochemical techniques such as potentiodynamic polarization and electrochemical impedance spectroscopy, as well as the SEM/EDX surface analysis are used to evaluate the corrosion resistance of these surfactants. In addition, theoretical methods including molecular dynamics simulations and density functional theory are used to understand the mechanisms of interaction between surfactants and metal surface. The obtained results show that the synthesized surfactants significantly reduce corrosion rate, suggesting their potential application in industrial environments. This study contributes to the advancement of corrosion prevention strategies by integrating synthetic chemistry with electrochemical and theoretical analyses.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127116"},"PeriodicalIF":5.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermodynamic Assessment for Rivaroxaban Nanoparticle Production Using Gas Anti-solvent (GAS) Process: Synthesis and Characterization","authors":"Mahshid Askarizadeh ,&nbsp;Nadia Esfandiari ,&nbsp;Bizhan Honarvar ,&nbsp;Seyed Ali Sajadian ,&nbsp;Amin Azdarpour","doi":"10.1016/j.molliq.2025.127125","DOIUrl":"10.1016/j.molliq.2025.127125","url":null,"abstract":"<div><div>Nanoparticles of Rivaroxaban were successfully created using the supercritical gas antisolvent method. The study focused on the effects of pressure, temperature, and initial solute concentration on the size and shape of the nanoparticles, utilizing the Box-Behnken design approach. The optimal conditions were determined to be an initial Rivaroxaban concentration of 25 mg/ml, a pressure of 160 bar and a temperature of 318 K. These parameters resulted in nanoparticles of 340.1 ± 10.7 nm, significantly smaller than the original sample (45 μm). Different analytical methods, including XRD, DLS, DSC, FTIR and FESEM were used to study the Rivaroxaban nanoparticles. The findings indicated that the nanoparticles produced through the GAS antisolvent method had lower crystallinity. The FESEM and DLS data confirmed the nanometer size and narrow distribution of the Rivaroxaban particles obtained through this method.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127125"},"PeriodicalIF":5.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422323","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advancements in photocatalytic systems for ciprofloxacin degradation, efficiency, mechanisms, and environmental considerations","authors":"Muhammad Idrees ,&nbsp;Zia Ul Haq Khan ,&nbsp;Sana Sabahat ,&nbsp;Jingyu Sun ,&nbsp;Noor Samad Shah ,&nbsp;Jibran Iqbal","doi":"10.1016/j.molliq.2025.127115","DOIUrl":"10.1016/j.molliq.2025.127115","url":null,"abstract":"<div><div>In aquatic ecosystems, the presence of ciprofloxacin (CIP) causes substantial environmental and public health risks, which require advanced water treatment procedures beyond conventional methods. This review emphasizes on the recent advances in the photocatalytic degradation of CIP, exploring the efficiency and mechanisms of various photocatalysts, covering 11 categories of metal-based, carbon-based, and hybrid nanostructures. The review underlines the major importance of photocatalyst morphology, surface area, doping, and the construction of heterojunctions in improving photocatalytic activity. Moreover, it addresses the causes of CIP pollution, the environmental repercussions of CIP, and its role in antibiotic resistance. The review offers a comprehensive overview of recent papers emphasizing the potential of photocatalysis driven by ultraviolet, visible, UV–visible, and solar light irradiation. Several studies underline the relevance of immobilizing photocatalysts for large-scale water treatment applications. The review concludes by identifying the significant obstacles and future approaches for developing more effective, sustainable, and large-scale photocatalytic systems for CIP degradation in wastewater.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127115"},"PeriodicalIF":5.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143403668","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An overview on advancements in hydrogels for effective wastewater treatment","authors":"Amruta Pattnaik,&nbsp;Prabir Ghosh,&nbsp;Anil Kumar Poonia","doi":"10.1016/j.molliq.2025.127120","DOIUrl":"10.1016/j.molliq.2025.127120","url":null,"abstract":"<div><div>Hydrogels, three-dimensional networks of polymers with excellent water retention properties, have emerged as adaptable wastewater treatment materials. This mini-review discusses current advances in hydrogel technology. These<!--> <!-->possess a large surface area, porosity, and functional diversity that enable them to efficiently absorb and eliminate contaminants through a variety of physical and chemical interactions. Hydrogel synthesis innovations, such as free radical polymerisation, ionic gelation, and interpenetrating polymer networks (IPNs), have resulted in the production of hydrogels that are strong, long-lasting, and selective for certain pollutants. The integration of antibacterial agents, surface functionalisation, and the development of composite hydrogels with materials<!--> <!-->has considerably increased their efficiency. This review also looks at the regenerative and reusable properties of hydrogels, emphasizing their cost-effectiveness and sustainability. By reviewing these achievements, this article aims to provide a thorough knowledge of hydrogel-based technologies and their potential to revolutionize wastewater treatment, providing effective and environmentally friendly solutions for environmental cleanup.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127120"},"PeriodicalIF":5.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421805","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Innovative fluorescent nanocomposite eutectogels: Design and characterization towards biosensing applications","authors":"Yolanda Alacid ,&nbsp;Raúl Martínez-Baquero ,&nbsp;Rocío Esquembre ,&nbsp;Francisco Montilla ,&nbsp;María José Martínez-Tomé ,&nbsp;C. Reyes Mateo","doi":"10.1016/j.molliq.2025.127123","DOIUrl":"10.1016/j.molliq.2025.127123","url":null,"abstract":"<div><div>Recent advancements in materials science have led to the creation of innovative gel formulations like eutectogels, which exploit the distinctive characteristics of deep eutectic solvents (DES) to enhance the functionality and versatility of traditional gel systems. By incorporating fluorescent nanoparticles, eutectogels gain luminescent properties, significantly increasing their performance. In this study, we have developed and characterized a novel nanocomposite eutectogel by integrating conjugated polymer-based nanoparticles (CPNs) with varying emission bands, derived from either polyfluorene or poly(phenylenevinylene). Before synthesizing the fluorescent eutectogels, it was confirmed that the nanoparticles maintained the same fluorescent properties in both DES and aqueous solution. The results show that the incorporation of CPNs inside the eutectogels provides fluorescent materials with good properties in terms of integrity, thermal stability, homogeneity and reproducibility allowing their preservation during weeks. The fluorescent nanocomposite eutectogels were tested as sensing platforms by immobilizing enzymes. In particular, the capability of these materials to act as fluorescent biosensors for detecting hydrolase activity was successfully demonstrated, with alkaline phosphatase entrapped in the nanocomposite eutectogel serving as the model enzyme. This finding is one of the first demonstrations of the functioning of an enzyme in an eutectogel.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127123"},"PeriodicalIF":5.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388351","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanical activation improves green depressant starch for the flotation separation of pyrite from chalcopyrite via molecular structure optimization","authors":"Lixinran Zhao ,&nbsp;Keyao Li ,&nbsp;Sokhibjon Turdalievich Matkarimov ,&nbsp;Cheng Liu ,&nbsp;Shenxu Bao ,&nbsp;Siyuan Yang","doi":"10.1016/j.molliq.2025.127122","DOIUrl":"10.1016/j.molliq.2025.127122","url":null,"abstract":"<div><div>For the first time, the present study uses the mechanically activating method to enhance the depression selectivity of natural polymers, which applies the mechanically activated starch (MAS) for the flotation depression of pyrite from chalcopyrite. After the addition of MAS prepared in an appropriate condition, the flotation recovery of pyrite decreased by 72 % while the chalcopyrite recovery remained nearly unaffected. Adsorption tests, Zeta potential measurements and X-ray photoelectron spectroscopy (XPS) analysis show that MAS primarily chemisorbed onto the pyrite surface by forming covalent bonds with surface iron atoms, thereby reducing its hydrophobicity. Proton nuclear magnetic resonance (¹HNMR) test results indicate that mechanical activation can alter the internal structure of MAS, thereby increasing its activity. Frontier orbital analysis and molecular dynamics simulations further confirm the chemisorption of MAS on the pyrite surface and the MAS prepared under different intensities of mechanical activations have different adsorption abilities on the pyrite surface. The MAS prepared under moderate mechanical activation has the best adsorption and depression abilities, which is attributed to the exposure of more interacting sites and remains of relatively large molecular weight. This research highlights the potential of MAS as an environmentally friendly alternative to traditional macromolecular depressants, offering a sustainable approach that can reduce environmental impact. It also provides valuable insights into the novel application of mechanically activated polymers in the field of mineral flotation.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127122"},"PeriodicalIF":5.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387920","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Impact of antifreeze and promoter on clathrate hydrate nucleation and growth","authors":"Parth Kanani ,&nbsp;K. Ganesh Reddy ,&nbsp;Md Adil,&nbsp;Atanu K. Metya","doi":"10.1016/j.molliq.2025.127118","DOIUrl":"10.1016/j.molliq.2025.127118","url":null,"abstract":"<div><div>A deeper understanding of the nucleation and growth mechanisms involved in carbon dioxide (CO₂)/methane (CH₄) gas hydrate formation has significant implications for natural gas exploitation, as well as for greenhouse gas capture, storage, and transportation. To enhance CO₂/CH₄ gas uptake, introducing chemical additives into the solution can effectively accelerate the hydrate formation process. In this study, we employ molecular dynamics to examine how antifreeze molecules like ammonia (NH₃) and methanol (CH₃OH), along with and without the thermodynamic promoter tetrahydrofuran (THF), influence the kinetics of CO₂/CH₄ gas hydrate nucleation and growth stages. We find that nucleation does not occur in the presence of antifreeze at 100 % CO₂ gas in solution, while it does occur with gas mixtures containing 75 % and 50 % CO₂ within simulation time period. The results demonstrate that hydrate nucleation begins with the formation of the small 5¹² cages and a greater number of these small cages are formed compared to the large 6²5¹² and 6⁴5¹² cages. Furthermore, in the presence of THF or a combination of antifreeze and THF, cage formation increases as CO₂ concentration in the gas mixtures reduces. The concentration of CO₂ in gas mixture significant influences the cages formation when both an antifreeze and a promoter are present. The result display that in the presence of both antifreeze and promoter reduces the induction time and enhances the nucleation rate of the gas hydrate formation compared to the presence of an antifreeze alone. The finding supports experimental evidence that more CH₄ molecules are trapped in the 5¹² cages when both antifreeze and THF are present, compared to hydrate formation without antifreeze. Furthermore, the study highlights the influence of temperature, pressure, and antifreeze molecule concentration on gas hydrate formation. The results indicate that increasing temperature reduces the hydrate formation during the initial formation stage but promotes the trapping of more gas molecules inside the cages during the growth phase Additionally, higher antifreeze concentrations suppress both gas hydrate formation and gas uptake capacity. At elevated temperatures (270 K and 50 MPa), the formation of a greater number of 5¹² and 6⁴5¹² cages is observed, with THF molecules predominantly occupying the 6⁴5¹² cages, suggesting the formation of THF hydrates. The finding reveals the effect of thermodynamic conditions and chemical additives in gas hydrate formation processes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127118"},"PeriodicalIF":5.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143402980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular dynamics simulations of methane flow behavior in clay and methane hydrate nanopores","authors":"Kai Zhang ,&nbsp;Guijing Li ,&nbsp;Shihui Ma ,&nbsp;Lei Wang ,&nbsp;Zaixing Liu ,&nbsp;Zhiheng Liu ,&nbsp;Tingting Luo ,&nbsp;Jia-nan Zheng ,&nbsp;Zhaoran Wu","doi":"10.1016/j.molliq.2025.127112","DOIUrl":"10.1016/j.molliq.2025.127112","url":null,"abstract":"<div><div>The hydrates reservoir permeability is an important assessment criterion that affects the value of reservoir extraction. However, the state of fluid flow within the nanopore can affect the measurement of reservoir permeability. In addition, liquid-phase flow used to study intrinsic permeability is not applicable to clay reservoirs due to cementation. Therefore, it is essential to study the flow state of fluid within nanopores using molecular dynamics simulations. In this paper, methane flows in montmorillonite, methane hydrate, and montmorillonite-hydrate nanopores. The results show that larger pore sizes and smaller pore pressures enhance molecular transport and increase the volume flux. The flow state within the montmorillonite-hydrate nanopores is intermediate between the montmorillonite and methane hydrate nanopores. The interaction energy between the methane molecules and the wall, as well as the adsorption force, are important criteria for assessing whether slippage has occurred. In addition, the permeability characteristics of different nanopores were calculated, and the results show that the apparent permeability of montmorillonite nanopores is significantly higher than that of methane hydrate nanopores, while the intrinsic permeability is similar. Driving differential pressure does not affect permeability. This study is meaningful for the analysis of fluid flow within the nanopore as well as permeability.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127112"},"PeriodicalIF":5.3,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143402985","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}